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Updated: Jan 7, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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图形处理单元加速密度合适合集群和运动方程合集群方法与旋转轨道合.

Zhifan Wang1, Bo Liu2, Jian Xu3

  • 1College of Chemistry and Life Science/Sichuan Provincial Key Laboratory for Structural Optimization and Application of Functional Molecules, Chengdu Normal University, Chengdu 611130, P. R. China.

Journal of chemical theory and computation
|December 24, 2025
PubMed
概括

新的合集群 (CC) 程序使用密度合适 (DF) 近似方法在重元素中有效计算旋转轨道合 (SOC). 这些DF-SOC-CC方法提供了精确的结果,降低了计算成本和GPU加速.

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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